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MMsINC code: MMs00811548

Type: Neutral
Formula: C₂₁H₁₇NO₄

SMILES:

O(C)c1ccc(cc1)\C=C(\NC(=O)c1c2c(ccc1)cccc2)/C(O)=O

InChI:

InChI=1/C21H17NO4/c1-26-16-11-9-14(10-12-16)13-19(21(24)25)22-20(23)18-8-4-6-15-5-2-3-7-17(15)18/h2-13H,1H3,(H,22,23)(H,24,25)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.877 kcal/mol

Physical Properties
Molecular Weight: 347.37 g/mol	logS: -5.79438	SlogP: 3.7039	Reactive groups: 0

Topological Properties
Globularity: 0.0201431	Sterimol/B1: 2.51625	Sterimol/B2: 3.63478	Sterimol/B3: 4.05603
Sterimol/B4: 6.32448	Sterimol/L: 18.8284

Surface and Volume Properties
Accessible surface: 595.305	Positive charged surface: 344.367	Negative charged surface: 240.147	Volume: 327
Hydrophobic surface: 493.817	Hydrophilic surface: 101.488

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00811549
CHEMBRIDGE-ZINC04917493